× Due to a recent server update, this page will be slow for the next 1-2 hours. We apologize for any inconvenience this may cause.

Simulation report

Technical information

General information

Name: Cannabinoid receptor 1 (apoform) (apoform)

PDB id: 5XR8

Activation state: Active

Description: Classical unbiased (NVT ensemble) complex flexibility assay.

Submitted by: GPCRmd community

System setup

Solvent type: TIP3P

Membrane type: Homogeneous

Membrane composition: POPC

Ionic composition: Sodium ion (158 mM), Chloride (247 mM)

Number of molecules:

Water: 14412

POPC: 192

Chloride: 64

Sodium ion: 41

Cannabinoid receptor 1: 1

Total number of atoms: 73955

Simulation details

Software and version: ACEMD3, GPUGRID

Forcefield and version: CHARMM, c36 Jul 2020

Time step : 4.0 fs

Delta : 0.2 ns

Replicates: 3

Accumulated simulation time: 1.5 µs

Additonal parameters: Available at "Simulation protocol & starting files"



Simulation components

Receptor

Visualization and trajectory sharing powered by NGL viewer and MDSrv

Open with GPCRmd Workbench

Mutations

No mutations found



Other molecules



POPC

Specific State ID: 5152

(192 molecules)


Sodium ion

Specific State ID: 5153

(41 molecules)

Na+


Chloride

Specific State ID: 5154

(64 molecules)

Cl-


Water

Specific State ID: 5151

(14412 molecules)

H2O